data_GaS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.61
_cell_length_b   3.61
_cell_length_c   27.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaS
_chemical_formula_sum   'Ga2 S2'
_cell_volume   310.15
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ga  Ga0  1  0.67  0.33  0.11  1.0
  Ga  Ga1  1  0.67  0.33  0.2  1.0
  S  S2  1  0.33  0.67  0.07  1.0
  S  S3  1  0.33  0.67  0.24  1.0

Ga Ga S S 0 2 o o o 0 2 o - o 0 2 + o o 0 1 o o o 1 3 o o o 1 3 o - o 1 3 + o o 
data_GaS
_symmetry_space_group_name_H-M   P-6m2
_cell_length_a   3.61
_cell_length_b   3.61
_cell_length_c   27.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   187
_chemical_formula_structural   GaS
_chemical_formula_sum   'Ga2 S2'
_cell_volume   310.15
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x+y, -x, -z'
  3  '-y, x-y, z'
  4  'x, y, -z'
  5  '-x+y, -x, z'
  6  '-y, x-y, -z'
  7  '-y, -x, -z'
  8  'x, x-y, z'
  9  '-x+y, y, -z'
  10  '-y, -x, z'
  11  'x, x-y, -z'
  12  '-x+y, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ga  Ga0  2  0.67  0.33  0.96  1.0
  S  S1  2  0.33  0.67  0.92  1.0

Ga Ga S S